Tolcapone supplier | CasNO.134308-13-7

Name
Tolcapone
EINECS
CAS No. 134308-13-7
Article Data3
CAS DataBase
Density 1.419 g/cm³
Solubility
Melting Point 126-128 °C
Formula C₁₄H₁₁NO₅
Boiling Point 485.6 °C at 760 mmHg
Molecular Weight 273.245
Flash Point 205.8 °C
Transport Information
Appearance
Safety 61
Risk Codes 50
Molecular Structure
Hazard Symbols N
Synonyms 3,4-Dihydroxy-4'-methyl-5-nitrobenzophenone;Ro 40-7592;Tasmar;(3,4-Dihydroxy-5-nitrophenyl)(4-methylphenyl)methanon;(3,4-Dihydroxy-5-nitrophenyl)(4-methylphenyl)methanone;
PSA 103.35000
LogP 3.06860

Tolcapone Specification

The Methanone,(3,4-dihydroxy-5-nitrophenyl)(4-methylphenyl)- with CAS registry number of 134308-13-7 belongs to the classes of Intermediates & Fine Chemicals; Pharmaceuticals. The IUPAC name is (3,4-dihydroxy-5-nitrophenyl)(4-methylphenyl)methanone. In addition, the formula is C₁₄H₁₁NO₅ and the molecular weight is 273.24084. It is a kind of yellow solid.

Physical properties about Methanone,(3,4-dihydroxy-5-nitrophenyl)(4-methylphenyl)- are: (1)ACD/LogP: 4.07; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.5; (4)ACD/LogD (pH 7.4): 1.8; (5)ACD/BCF (pH 5.5): 199; (6)ACD/BCF (pH 7.4): 3.94; (7)ACD/KOC (pH 5.5): 1065.62; (8)ACD/KOC (pH 7.4): 21.09; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 81.35 Å²; (13)Index of Refraction: 1.661; (14)Molar Refractivity: 71.17 cm³; (15)Molar Volume: 192.5 cm³; (16)Polarizability: 28.21 ×10^-24cm³; (17)Surface Tension: 66.6 dyne/cm; (18)Density: 1.419 g/cm³; (19)Flash Point: 205.8 °C; (20)Enthalpy of Vaporization: 77.97 kJ/mol; (21)Boiling Point: 485.6 °C at 760 mmHg; (22)Vapour Pressure: 4.72E-10 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)c2cc(C(=O)c1ccc(cc1)C)cc(O)c2O
(2)InChI: InChI=1/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3
(3)InChIKey: MIQPIUSUKVNLNT-UHFFFAOYAV

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	oral	1600mg/kg (1600mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: ATAXIA LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION	Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 24(Suppl,
rat	LD50	oral	> 2gm/kg (2000mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: ATAXIA LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION	Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 24(Suppl,

Product Name

Tolcapone

Tolcapone Specification

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